2-(5-acetyl-2-methoxyphenyl)-N-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]acetamide

C21H21N3O3S2 — CID 16557207

IUPAC2-(5-acetyl-2-methoxyphenyl)-N-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]acetamide
SMILESCOc1ccc(C(C)=O)cc1CC(=O)Nc1nnc(SCc2ccc(C)cc2)s1
InChIInChI=1S/C21H21N3O3S2/c1-13-4-6-15(7-5-13)12-28-21-24-23-20(29-21)22-19(26)11-17-10-16(14(2)25)8-9-18(17)27-3/h4-10H,11-12H2,1-3H3,(H,22,23,26)
InChIKeyMZVQDFPTGIQULM-UHFFFAOYSA-N
MW427.55 g/mol
LogP4.53
Rot. Bonds8

About 2-(5-acetyl-2-methoxyphenyl)-N-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]acetamide

2-(5-acetyl-2-methoxyphenyl)-N-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]acetamide (PubChem CID 16557207) has the molecular formula C21H21N3O3S2 and a molecular weight of 427.55 g/mol. Its IUPAC name is 2-(5-acetyl-2-methoxyphenyl)-N-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]acetamide.

Molecular Properties

Compound Name2-(5-acetyl-2-methoxyphenyl)-N-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]acetamide
PubChem CID16557207
Molecular FormulaC21H21N3O3S2
Molecular Weight427.55 g/mol
Exact Mass427.10
IUPAC Name2-(5-acetyl-2-methoxyphenyl)-N-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]acetamide
SMILESCOc1ccc(C(C)=O)cc1CC(=O)Nc1nnc(SCc2ccc(C)cc2)s1
InChIInChI=1S/C21H21N3O3S2/c1-13-4-6-15(7-5-13)12-28-21-24-23-20(29-21)22-19(26)11-17-10-16(14(2)25)8-9-18(17)27-3/h4-10H,11-12H2,1-3H3,(H,22,23,26)
InChIKeyMZVQDFPTGIQULM-UHFFFAOYSA-N
XLogP4.53
TPSA81.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.55
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-acyl-2-amino-5-mercapto-1,3,4-_thiadiazole', 'substructure': 'N/A'}

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Related Compounds

2-(5-acetyl-2-methoxyphenyl)-N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide
CID 43024646
2-(2-fluorophenyl)-N-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]acetamide
CID 4812592
methyl 4-[[5-[(4-methylbenzoyl)amino]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]benzoate
CID 4812449
methyl 4-[[5-[[2-[2-methyl-4-(4-methylphenyl)-1,3-thiazol-5-yl]acetyl]amino]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]benzoate
CID 2422036
2,4-dimethoxy-N-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 42448319
methyl 4-[[5-[[2-(3-methoxyphenyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]benzoate
CID 4810929
1-[4-methoxy-3-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]phenyl]ethanone
CID 7557457
N-[5-[(4-tert-butylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3,4-dimethoxybenzamide
CID 1017461
2-(4-methoxyphenyl)-N-[5-[(3-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]acetamide
CID 19114727
N-[5-[(4-cyanophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-(3,4,5-trimethoxyphenyl)acetamide
CID 26184271
methyl 4-[[5-[[2-(2-methoxy-4-prop-1-enylphenoxy)acetyl]amino]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]benzoate
CID 4816052
2-(3,4-dimethoxyphenyl)-N-[5-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]acetamide
CID 42448358

Frequently Asked Questions

What is the IUPAC name of 2-(5-acetyl-2-methoxyphenyl)-N-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]acetamide?
The IUPAC name of 2-(5-acetyl-2-methoxyphenyl)-N-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]acetamide (CID 16557207) is 2-(5-acetyl-2-methoxyphenyl)-N-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]acetamide.
What is the SMILES notation for 2-(5-acetyl-2-methoxyphenyl)-N-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]acetamide?
The canonical SMILES for 2-(5-acetyl-2-methoxyphenyl)-N-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]acetamide is COc1ccc(C(C)=O)cc1CC(=O)Nc1nnc(SCc2ccc(C)cc2)s1.
What is the InChIKey of 2-(5-acetyl-2-methoxyphenyl)-N-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]acetamide?
The InChIKey is MZVQDFPTGIQULM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O3S2/c1-13-4-6-15(7-5-13)12-28-21-24-23-20(29-21)22-19(26)11-17-10-16(14(2)25)8-9-18(17)27-3/h4-10H,11-12H2,1-3H3,(H,22,23,26).
What are the key properties of 2-(5-acetyl-2-methoxyphenyl)-N-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]acetamide?
2-(5-acetyl-2-methoxyphenyl)-N-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]acetamide has a molecular weight of 427.55 g/mol, XLogP of 4.53, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-acetyl-2-methoxyphenyl)-N-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]acetamide is sourced from PubChem (CID 16557207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).